(2R,6R)-1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 852882
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nnn(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN4O/c1-3-5-17-7-4-6-14(2)24(17)19(25)18-13-23(22-21-18)12-15-8-10-16(20)11-9-15/h3-4,6,8-11,13-14,17H,1,5,7,12H2,2H3/t14-,17-/m1/s1
• InChIKey: VCLNKPQQQZTESA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7118528
• LogD (pH = 7.4): 3.7118528
• Log P: 3.7118528
• 摩尔折射率: 107.7585 cm^3
• 极化性: 35.48648 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5